[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate

C7H15NO6 — CID 58850528

IUPAC[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate
SMILESO=[N+]([O-])OCC(O)COCCCCO
InChIInChI=1S/C7H15NO6/c9-3-1-2-4-13-5-7(10)6-14-8(11)12/h7,9-10H,1-6H2
InChIKeyMFUODLZINRMGOY-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.66
Rot. Bonds9

About [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate

[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate (PubChem CID 58850528) has the molecular formula C7H15NO6 and a molecular weight of 209.20 g/mol. Its IUPAC name is [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate
PubChem CID58850528
Molecular FormulaC7H15NO6
Molecular Weight209.20 g/mol
Exact Mass209.09
IUPAC Name[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate
SMILESO=[N+]([O-])OCC(O)COCCCCO
InChIInChI=1S/C7H15NO6/c9-3-1-2-4-13-5-7(10)6-14-8(11)12/h7,9-10H,1-6H2
InChIKeyMFUODLZINRMGOY-UHFFFAOYSA-N
XLogP-0.66
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
8-hydroxyoctyl nitrate
CID 146450783
(3-chloro-2-hydroxypropyl) nitrate
CID 10931674
[(2R,3S)-2,3,4-trihydroxybutyl] nitrate
CID 142732843
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
5-(2-hydroxypropoxy)pentan-1-ol
CID 14473456
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol
CID 178085039
12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol
CID 86594790
2-hydroxy-3-(2-hydroxyethoxy)propan-1-olate
CID 59229184
5-[2,2-bis(sulfanyl)ethoxy]pentan-1-ol
CID 87465197

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate?
The IUPAC name of [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate (CID 58850528) is [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate.
What is the SMILES notation for [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate?
The canonical SMILES for [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate is O=[N+]([O-])OCC(O)COCCCCO.
What is the InChIKey of [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate?
The InChIKey is MFUODLZINRMGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO6/c9-3-1-2-4-13-5-7(10)6-14-8(11)12/h7,9-10H,1-6H2.
What are the key properties of [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate?
[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate has a molecular weight of 209.20 g/mol, XLogP of -0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate is sourced from PubChem (CID 58850528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).